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PUBCHEM-ZINC03746127

 MMsINC code: MMs03068233
Type: Ionized
Formula: C27H26NO3-
SMILES:   O(Cc1ccccc1)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CC(=O)[O-
]
InChI:   InChI=1/C27H27NO3/c1-27(2,3)20-11-14-24-22(15-20)23(16-25(29)30)26(28-24)19-9-12-21(13-10-19)31-17-18-7-5-4-6-8-18/h4-15,28H,16-17H2,1-3H3,(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.509 g/mol  logS: -8.19914  SlogP: 5.27017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324237  Sterimol/B1: 3.65316  Sterimol/B2: 3.78869  Sterimol/B3: 3.80959
  Sterimol/B4: 6.52055  Sterimol/L: 22.7658 
 
 Surface and Volume Properties
  Accessible surface: 726.305  Positive charged surface: 422.507  Negative charged surface: 298.661  Volume: 420.375
  Hydrophobic surface: 582.51  Hydrophilic surface: 143.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03068232
PUBCHEM-ZINC03746127